CID 207909

Erycorchoside

Structural Information

Molecular Formula
C35H52O14
SMILES
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OCCCOCC(=O)COC6C(C(C(C(O6)CO)O)O)O)C=O)O
InChI
InChI=1S/C35H52O14/c1-32-7-4-24-25(35(32,44)10-6-23(32)20-13-27(39)47-16-20)5-9-34(43)14-22(3-8-33(24,34)19-37)46-12-2-11-45-17-21(38)18-48-31-30(42)29(41)28(40)26(15-36)49-31/h13,19,22-26,28-31,36,40-44H,2-12,14-18H2,1H3
InChIKey
WMNSAMZNLDKVOZ-UHFFFAOYSA-N
Compound name
5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3-[2-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.3357 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.34298 252.8
[M+Na]+ 719.32492 254.0
[M-H]- 695.32842 249.4
[M+NH4]+ 714.36952 252.8
[M+K]+ 735.29886 254.3
[M+H-H2O]+ 679.33296 241.3
[M+HCOO]- 741.33390 254.4
[M+CH3COO]- 755.34955 258.0
[M+Na-2H]- 717.31037 266.9
[M]+ 696.33515 251.7
[M]- 696.33625 251.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.